REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 104l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKAELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.697 176.300 -1.005 0.000 1.140 1 M CA 0.000 54.681 55.300 -1.031 0.000 0.988 1 M CB 0.000 31.349 32.600 -2.086 0.000 1.302 2 N N 0.334 118.441 118.700 -0.990 0.000 4.173 2 N HA 0.298 5.038 4.740 -0.000 0.000 0.218 2 N C -0.232 175.130 175.510 -0.247 0.000 1.312 2 N CA -0.708 52.108 53.050 -0.391 0.000 0.834 2 N CB -0.073 38.364 38.487 -0.084 0.000 1.467 2 N HN 0.467 nan 8.380 nan 0.000 0.468 3 I N 0.064 120.615 120.570 -0.030 0.000 2.103 3 I HA -0.235 3.935 4.170 -0.000 0.000 0.241 3 I C 1.470 177.410 176.117 -0.295 0.000 1.036 3 I CA 1.757 62.953 61.300 -0.173 0.000 1.300 3 I CB -0.769 37.080 38.000 -0.251 0.000 1.010 3 I HN 0.636 nan 8.210 nan 0.000 0.406 4 F N 0.368 120.238 119.950 -0.134 0.000 2.202 4 F HA -0.209 4.318 4.527 -0.000 0.000 0.301 4 F C 2.514 178.328 175.800 0.024 0.000 1.082 4 F CA 1.638 59.635 58.000 -0.007 0.000 1.313 4 F CB -0.741 38.236 39.000 -0.039 0.000 1.024 4 F HN 0.160 nan 8.300 nan 0.000 0.495 5 E N -0.119 120.100 120.200 0.031 0.000 2.072 5 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 5 E C 2.278 178.751 176.600 -0.212 0.000 0.982 5 E CA 0.771 57.106 56.400 -0.109 0.000 0.803 5 E CB -0.248 29.304 29.700 -0.245 0.000 0.755 5 E HN 0.329 nan 8.360 nan 0.000 0.453 6 M N -0.302 119.099 119.600 -0.331 0.000 2.059 6 M HA -0.193 4.287 4.480 -0.000 0.000 0.259 6 M C 1.426 177.610 176.300 -0.194 0.000 1.072 6 M CA 1.247 56.279 55.300 -0.448 0.000 1.117 6 M CB -0.089 32.297 32.600 -0.356 0.000 1.320 6 M HN 0.179 nan 8.290 nan 0.000 0.408 7 L N 0.384 121.516 121.223 -0.152 0.000 1.990 7 L HA -0.236 4.104 4.340 -0.000 0.000 0.213 7 L C 2.559 179.376 176.870 -0.088 0.000 1.072 7 L CA 1.784 56.544 54.840 -0.134 0.000 0.755 7 L CB -1.815 40.133 42.059 -0.185 0.000 0.889 7 L HN 0.365 nan 8.230 nan 0.000 0.432 8 R N 0.044 120.505 120.500 -0.065 0.000 2.200 8 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 8 R C 2.038 178.298 176.300 -0.067 0.000 1.127 8 R CA 1.254 57.277 56.100 -0.128 0.000 0.989 8 R CB -0.537 29.729 30.300 -0.056 0.000 0.869 8 R HN 0.392 nan 8.270 nan 0.000 0.459 9 I N -0.416 120.138 120.570 -0.028 0.000 2.368 9 I HA -0.187 3.983 4.170 -0.000 0.000 0.238 9 I C 1.516 177.683 176.117 0.083 0.000 1.076 9 I CA 1.028 62.353 61.300 0.042 0.000 1.397 9 I CB -0.386 37.679 38.000 0.110 0.000 1.141 9 I HN 0.099 nan 8.210 nan 0.000 0.430 10 D N 1.035 121.512 120.400 0.128 0.000 2.103 10 D HA -0.210 4.430 4.640 -0.000 0.000 0.190 10 D C 2.003 178.370 176.300 0.113 0.000 0.997 10 D CA 1.458 55.549 54.000 0.152 0.000 0.833 10 D CB -0.245 40.663 40.800 0.180 0.000 0.961 10 D HN 0.237 nan 8.370 nan 0.000 0.447 11 E N 0.440 120.694 120.200 0.090 0.000 2.204 11 E HA 0.068 4.417 4.350 -0.000 0.000 0.194 11 E C 1.389 178.013 176.600 0.039 0.000 0.989 11 E CA 0.693 57.159 56.400 0.110 0.000 0.824 11 E CB -0.393 29.388 29.700 0.135 0.000 0.756 11 E HN 0.337 nan 8.360 nan 0.000 0.477 12 G N 1.047 109.835 108.800 -0.020 0.000 2.915 12 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.337 12 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.337 12 G C -0.675 174.171 174.900 -0.090 0.000 1.477 12 G CA 0.027 45.093 45.100 -0.056 0.000 0.916 12 G HN 0.262 nan 8.290 nan 0.000 0.550 13 L N 0.003 121.166 121.223 -0.100 0.000 2.346 13 L HA 0.967 5.307 4.340 -0.000 0.000 0.274 13 L C 0.190 176.996 176.870 -0.107 0.000 1.007 13 L CA -0.807 53.976 54.840 -0.096 0.000 0.818 13 L CB 1.569 43.575 42.059 -0.088 0.000 1.284 13 L HN 0.801 nan 8.230 nan 0.000 0.424 14 R N 5.058 125.507 120.500 -0.085 0.000 2.523 14 R HA 0.280 4.620 4.340 -0.000 0.000 0.278 14 R C -0.202 176.104 176.300 0.009 0.000 1.150 14 R CA -0.576 55.465 56.100 -0.099 0.000 0.987 14 R CB 1.477 31.597 30.300 -0.300 0.000 1.232 14 R HN 0.697 nan 8.270 nan 0.000 0.424 15 L N 1.158 122.389 121.223 0.013 0.000 2.478 15 L HA 0.096 4.435 4.340 -0.000 0.000 0.223 15 L C 0.314 177.226 176.870 0.070 0.000 1.140 15 L CA 1.241 56.106 54.840 0.042 0.000 0.842 15 L CB -0.122 41.949 42.059 0.021 0.000 0.953 15 L HN 0.216 nan 8.230 nan 0.000 0.452 16 K N 0.362 120.814 120.400 0.086 0.000 2.323 16 K HA 0.430 4.749 4.320 -0.000 0.000 0.259 16 K C -0.275 176.444 176.600 0.198 0.000 0.947 16 K CA -0.536 55.815 56.287 0.107 0.000 0.819 16 K CB 1.681 34.226 32.500 0.076 0.000 1.109 16 K HN -0.127 nan 8.250 nan 0.000 0.429 17 I N 4.983 125.663 120.570 0.183 0.000 3.163 17 I HA -0.264 3.906 4.170 -0.000 0.000 0.332 17 I C 0.067 176.372 176.117 0.313 0.000 1.205 17 I CA 1.100 62.527 61.300 0.212 0.000 1.473 17 I CB -0.599 37.452 38.000 0.084 0.000 1.300 17 I HN 0.660 nan 8.210 nan 0.000 0.532 18 Y N 4.965 125.363 120.300 0.164 0.000 2.896 18 Y HA 0.647 5.197 4.550 0.000 0.000 0.317 18 Y C -1.207 174.822 175.900 0.216 0.000 1.444 18 Y CA -1.558 56.638 58.100 0.160 0.000 1.084 18 Y CB 0.979 39.500 38.460 0.101 0.000 1.382 18 Y HN 0.243 nan 8.280 nan 0.000 0.471 19 K N 2.282 122.730 120.400 0.081 0.000 2.274 19 K HA 0.216 4.536 4.320 -0.000 0.000 0.262 19 K C -0.975 175.546 176.600 -0.131 0.000 0.961 19 K CA -0.799 55.419 56.287 -0.115 0.000 0.833 19 K CB 1.665 34.130 32.500 -0.059 0.000 1.102 19 K HN 0.856 nan 8.250 nan 0.000 0.436 20 D N 1.268 121.539 120.400 -0.214 0.000 2.314 20 D HA -0.090 4.550 4.640 -0.000 0.000 0.252 20 D C 1.052 177.330 176.300 -0.038 0.000 1.295 20 D CA 0.157 54.121 54.000 -0.060 0.000 0.995 20 D CB 0.218 41.005 40.800 -0.021 0.000 1.125 20 D HN 0.589 nan 8.370 nan 0.000 0.537 21 T N -2.221 112.336 114.554 0.005 0.000 2.803 21 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 21 T C 1.293 175.912 174.700 -0.134 0.000 1.052 21 T CA 1.199 63.286 62.100 -0.023 0.000 1.136 21 T CB -0.285 68.599 68.868 0.026 0.000 0.864 21 T HN 0.453 nan 8.240 nan 0.000 0.467 22 E N 1.543 121.579 120.200 -0.272 0.000 2.285 22 E HA 0.154 4.504 4.350 -0.000 0.000 0.194 22 E C 1.651 177.863 176.600 -0.648 0.000 0.997 22 E CA 0.710 56.767 56.400 -0.572 0.000 0.845 22 E CB -0.510 28.479 29.700 -1.185 0.000 0.782 22 E HN 0.782 nan 8.360 nan 0.000 0.491 23 G N 1.145 109.668 108.800 -0.462 0.000 2.270 23 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.224 23 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.224 23 G C -0.672 173.977 174.900 -0.419 0.000 1.079 23 G CA -0.308 44.574 45.100 -0.364 0.000 0.807 23 G HN 0.050 nan 8.290 nan 0.000 0.492 24 Y N -0.702 119.379 120.300 -0.365 0.000 2.468 24 Y HA 0.641 5.191 4.550 0.000 0.000 0.342 24 Y C 0.461 176.026 175.900 -0.558 0.000 1.021 24 Y CA -2.508 55.309 58.100 -0.471 0.000 1.079 24 Y CB 0.915 39.219 38.460 -0.259 0.000 1.226 24 Y HN 0.207 nan 8.280 nan 0.000 0.460 25 Y N 1.085 121.410 120.300 0.041 0.000 2.465 25 Y HA 0.364 4.914 4.550 -0.001 0.000 0.331 25 Y C 0.639 176.445 175.900 -0.157 0.000 1.102 25 Y CA -0.062 57.992 58.100 -0.075 0.000 1.358 25 Y CB 0.336 38.777 38.460 -0.031 0.000 1.213 25 Y HN 0.387 nan 8.280 nan 0.000 0.525 26 T N 4.823 119.269 114.554 -0.179 0.000 2.909 26 T HA 0.648 4.997 4.350 -0.000 0.000 0.299 26 T C -1.298 173.301 174.700 -0.169 0.000 1.073 26 T CA -0.599 61.331 62.100 -0.283 0.000 0.999 26 T CB 1.859 70.306 68.868 -0.702 0.000 1.098 26 T HN 0.478 nan 8.240 nan 0.000 0.477 27 I N 0.817 121.477 120.570 0.150 0.000 2.969 27 I HA 0.701 4.871 4.170 -0.000 0.000 0.307 27 I C 0.680 177.007 176.117 0.351 0.000 1.149 27 I CA 0.595 62.079 61.300 0.306 0.000 1.008 27 I CB 1.530 39.653 38.000 0.204 0.000 1.232 27 I HN 0.885 nan 8.210 nan 0.000 0.435 28 G N 5.279 114.256 108.800 0.295 0.000 2.556 28 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.283 28 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.283 28 G C 0.056 175.056 174.900 0.168 0.000 1.177 28 G CA 0.398 45.609 45.100 0.186 0.000 0.978 28 G HN 0.794 nan 8.290 nan 0.000 0.554 29 I N 2.771 123.405 120.570 0.107 0.000 2.234 29 I HA 0.473 4.643 4.170 -0.000 0.000 0.287 29 I C 1.429 177.687 176.117 0.234 0.000 1.131 29 I CA 1.057 62.357 61.300 0.000 0.000 1.335 29 I CB 0.168 37.886 38.000 -0.469 0.000 1.511 29 I HN 1.787 nan 8.210 nan 0.000 0.588 30 G N 2.583 111.574 108.800 0.319 0.000 2.143 30 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.248 30 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.248 30 G C 0.287 175.305 174.900 0.197 0.000 0.991 30 G CA -0.060 45.247 45.100 0.345 0.000 0.689 30 G HN 0.680 nan 8.290 nan 0.000 0.522 31 H N -0.349 118.816 119.070 0.157 0.000 2.899 31 H HA 0.478 5.034 4.556 -0.001 0.000 0.303 31 H C 0.386 175.716 175.328 0.003 0.000 1.042 31 H CA -0.273 55.817 56.048 0.070 0.000 1.479 31 H CB 0.602 30.422 29.762 0.097 0.000 1.493 31 H HN 0.373 nan 8.280 nan 0.000 0.534 32 L N 6.485 127.266 121.223 -0.737 0.000 2.257 32 L HA 0.186 4.526 4.340 -0.000 0.000 0.290 32 L C -0.097 176.508 176.870 -0.441 0.000 1.044 32 L CA 0.047 54.611 54.840 -0.460 0.000 0.810 32 L CB 0.525 42.382 42.059 -0.336 0.000 1.193 32 L HN 0.858 nan 8.230 nan 0.000 0.425 33 L N 2.938 124.093 121.223 -0.112 0.000 2.023 33 L HA 0.114 4.454 4.340 -0.000 0.000 0.205 33 L C 0.773 177.636 176.870 -0.011 0.000 1.073 33 L CA 1.316 56.181 54.840 0.041 0.000 0.745 33 L CB -0.114 42.030 42.059 0.141 0.000 0.900 33 L HN 0.828 nan 8.230 nan 0.000 0.435 34 T N -2.620 111.895 114.554 -0.065 0.000 2.843 34 T HA 0.150 4.500 4.350 -0.000 0.000 0.337 34 T C -0.639 173.911 174.700 -0.249 0.000 1.754 34 T CA -0.665 61.370 62.100 -0.109 0.000 1.052 34 T CB 1.317 70.176 68.868 -0.016 0.000 1.588 34 T HN -0.041 nan 8.240 nan 0.000 0.493 35 K N 0.976 121.184 120.400 -0.319 0.000 2.374 35 K HA 0.395 4.715 4.320 -0.000 0.000 0.202 35 K C 0.441 176.915 176.600 -0.210 0.000 1.040 35 K CA -0.134 55.835 56.287 -0.530 0.000 1.085 35 K CB 0.654 32.724 32.500 -0.716 0.000 0.873 35 K HN 0.404 nan 8.250 nan 0.000 0.539 36 S N 1.537 117.180 115.700 -0.094 0.000 2.562 36 S HA 0.089 4.559 4.470 -0.000 0.000 0.281 36 S C -1.802 172.814 174.600 0.028 0.000 1.333 36 S CA -1.281 56.905 58.200 -0.022 0.000 1.052 36 S CB 0.732 63.928 63.200 -0.007 0.000 0.884 36 S HN 0.066 nan 8.310 nan 0.000 0.506 37 P HA 0.068 nan 4.420 nan 0.000 0.235 37 P C 1.356 178.692 177.300 0.060 0.000 1.177 37 P CA 0.246 63.381 63.100 0.057 0.000 0.785 37 P CB 0.052 31.779 31.700 0.045 0.000 0.885 38 S N -0.653 115.074 115.700 0.045 0.000 2.383 38 S HA -0.077 4.392 4.470 -0.000 0.000 0.229 38 S C 0.718 175.350 174.600 0.052 0.000 1.030 38 S CA 0.877 59.100 58.200 0.039 0.000 1.002 38 S CB -0.761 62.454 63.200 0.024 0.000 0.829 38 S HN -0.084 nan 8.310 nan 0.000 0.467 39 L N 2.319 123.589 121.223 0.078 0.000 2.334 39 L HA 0.506 4.846 4.340 -0.000 0.000 0.275 39 L C 0.162 177.122 176.870 0.149 0.000 1.036 39 L CA -0.755 54.135 54.840 0.084 0.000 0.807 39 L CB 0.965 43.061 42.059 0.062 0.000 1.231 39 L HN 0.327 nan 8.230 nan 0.000 0.438 40 N N 0.296 119.016 118.700 0.033 0.000 2.671 40 N HA 0.696 5.436 4.740 -0.000 0.000 0.303 40 N C 0.740 176.022 175.510 -0.381 0.000 1.277 40 N CA -0.383 52.646 53.050 -0.035 0.000 0.933 40 N CB 0.936 39.409 38.487 -0.022 0.000 1.190 40 N HN 0.561 nan 8.380 nan 0.000 0.600 41 A N -0.143 122.341 122.820 -0.559 0.000 1.883 41 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 41 A C 2.226 179.556 177.584 -0.422 0.000 1.186 41 A CA 2.012 53.513 52.037 -0.895 0.000 0.624 41 A CB -1.670 17.027 19.000 -0.504 0.000 0.822 41 A HN 0.785 nan 8.150 nan 0.000 0.444 42 A N -0.119 122.563 122.820 -0.229 0.000 1.898 42 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 42 A C 1.326 178.847 177.584 -0.106 0.000 1.181 42 A CA 1.088 53.047 52.037 -0.129 0.000 0.620 42 A CB -0.351 18.603 19.000 -0.076 0.000 0.819 42 A HN 0.483 nan 8.150 nan 0.000 0.442 43 K N 0.060 120.398 120.400 -0.102 0.000 2.165 43 K HA 0.361 4.681 4.320 -0.000 0.000 0.270 43 K C 0.665 177.227 176.600 -0.062 0.000 1.091 43 K CA 0.408 56.657 56.287 -0.062 0.000 1.019 43 K CB -0.123 32.354 32.500 -0.037 0.000 1.101 43 K HN 0.667 nan 8.250 nan 0.000 0.397 44 A N 2.074 124.881 122.820 -0.022 0.000 1.567 44 A HA -0.232 4.088 4.320 -0.000 0.000 0.210 44 A C 1.644 179.227 177.584 -0.003 0.000 0.582 44 A CA 0.514 52.545 52.037 -0.012 0.000 1.171 44 A CB -1.195 17.798 19.000 -0.011 0.000 1.436 44 A HN 0.610 nan 8.150 nan 0.000 0.715 45 E N -0.202 119.999 120.200 0.003 0.000 2.130 45 E HA -0.193 4.156 4.350 -0.000 0.000 0.196 45 E C 1.892 178.504 176.600 0.020 0.000 0.998 45 E CA 1.699 58.109 56.400 0.017 0.000 0.806 45 E CB -0.422 29.296 29.700 0.030 0.000 0.738 45 E HN 0.913 nan 8.360 nan 0.000 0.459 46 L N 1.860 123.093 121.223 0.016 0.000 1.988 46 L HA -0.147 4.192 4.340 -0.000 0.000 0.207 46 L C 1.460 178.324 176.870 -0.009 0.000 1.071 46 L CA 2.008 56.852 54.840 0.007 0.000 0.744 46 L CB -0.835 41.230 42.059 0.010 0.000 0.893 46 L HN -0.083 nan 8.230 nan 0.000 0.433 47 D N 0.047 120.443 120.400 -0.006 0.000 2.271 47 D HA -0.239 4.401 4.640 -0.000 0.000 0.207 47 D C 2.049 178.345 176.300 -0.007 0.000 0.983 47 D CA 1.464 55.460 54.000 -0.007 0.000 0.878 47 D CB -0.157 40.639 40.800 -0.007 0.000 0.920 47 D HN 0.611 nan 8.370 nan 0.000 0.479 48 K N 1.049 121.447 120.400 -0.004 0.000 1.980 48 K HA -0.009 4.311 4.320 -0.000 0.000 0.208 48 K C 2.173 178.769 176.600 -0.006 0.000 1.043 48 K CA 1.274 57.560 56.287 -0.002 0.000 0.938 48 K CB -0.380 32.122 32.500 0.003 0.000 0.724 48 K HN -0.038 nan 8.250 nan 0.000 0.438 49 A N 1.558 124.372 122.820 -0.009 0.000 1.908 49 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 49 A C 2.181 179.745 177.584 -0.033 0.000 1.181 49 A CA 1.593 53.616 52.037 -0.022 0.000 0.627 49 A CB -0.522 18.455 19.000 -0.038 0.000 0.818 49 A HN 0.404 nan 8.150 nan 0.000 0.445 50 I N -0.801 119.748 120.570 -0.036 0.000 2.394 50 I HA 0.002 4.172 4.170 -0.000 0.000 0.251 50 I C 1.734 177.842 176.117 -0.014 0.000 1.136 50 I CA 1.022 62.305 61.300 -0.028 0.000 1.425 50 I CB -1.763 36.222 38.000 -0.025 0.000 1.079 50 I HN 0.596 nan 8.210 nan 0.000 0.425 51 G N 2.631 111.425 108.800 -0.011 0.000 2.401 51 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.283 51 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.283 51 G C 0.279 175.176 174.900 -0.005 0.000 1.117 51 G CA 0.417 45.514 45.100 -0.006 0.000 1.051 51 G HN 0.719 nan 8.290 nan 0.000 0.510 52 R N -0.983 119.514 120.500 -0.005 0.000 3.854 52 R HA 0.069 4.408 4.340 -0.000 0.000 0.268 52 R C -1.129 175.169 176.300 -0.004 0.000 0.968 52 R CA -0.207 55.891 56.100 -0.004 0.000 0.976 52 R CB -0.340 29.958 30.300 -0.003 0.000 1.286 52 R HN 0.531 nan 8.270 nan 0.000 0.567 53 N N 1.018 119.716 118.700 -0.004 0.000 2.492 53 N HA 0.017 4.756 4.740 -0.000 0.000 0.262 53 N C 0.282 175.790 175.510 -0.003 0.000 1.202 53 N CA 0.861 53.909 53.050 -0.004 0.000 0.926 53 N CB 0.944 39.428 38.487 -0.004 0.000 1.078 53 N HN 0.666 nan 8.380 nan 0.000 0.454 54 T N -0.205 114.347 114.554 -0.003 0.000 2.975 54 T HA 0.079 4.428 4.350 -0.000 0.000 0.261 54 T C 0.685 175.385 174.700 0.000 0.000 0.984 54 T CA -0.279 61.821 62.100 -0.000 0.000 0.911 54 T CB -0.142 68.727 68.868 0.001 0.000 1.127 54 T HN 0.693 nan 8.240 nan 0.000 0.514 55 N N 1.481 120.179 118.700 -0.004 0.000 2.725 55 N HA -0.162 4.578 4.740 -0.000 0.000 0.249 55 N C 0.961 176.468 175.510 -0.005 0.000 1.103 55 N CA 1.459 54.505 53.050 -0.006 0.000 0.707 55 N CB -1.659 36.827 38.487 -0.003 0.000 1.043 55 N HN 1.252 nan 8.380 nan 0.000 0.553 56 G N -2.458 106.339 108.800 -0.005 0.000 2.160 56 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.251 56 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.251 56 G C -0.133 174.780 174.900 0.023 0.000 1.008 56 G CA 0.431 45.532 45.100 0.002 0.000 0.724 56 G HN 0.765 nan 8.290 nan 0.000 0.514 57 V N 1.366 121.292 119.914 0.020 0.000 2.531 57 V HA 0.751 4.870 4.120 -0.000 0.000 0.301 57 V C 0.643 176.751 176.094 0.023 0.000 1.034 57 V CA -0.397 61.919 62.300 0.027 0.000 0.865 57 V CB 1.687 33.522 31.823 0.020 0.000 0.995 57 V HN 0.578 nan 8.190 nan 0.000 0.424 58 I N 1.884 122.472 120.570 0.030 0.000 3.436 58 I HA 0.917 5.087 4.170 -0.000 0.000 0.296 58 I C 0.285 176.414 176.117 0.021 0.000 1.143 58 I CA -0.670 60.644 61.300 0.023 0.000 1.009 58 I CB 2.275 40.290 38.000 0.024 0.000 1.301 58 I HN 0.610 nan 8.210 nan 0.000 0.503 59 T N -2.397 112.168 114.554 0.018 0.000 2.949 59 T HA 0.328 4.678 4.350 -0.000 0.000 0.287 59 T C 0.689 175.401 174.700 0.020 0.000 1.034 59 T CA -0.764 61.345 62.100 0.016 0.000 1.018 59 T CB 1.887 70.762 68.868 0.012 0.000 1.135 59 T HN 0.829 nan 8.240 nan 0.000 0.532 60 K N 0.262 120.671 120.400 0.015 0.000 2.113 60 K HA -0.218 4.101 4.320 -0.000 0.000 0.208 60 K C 1.330 177.947 176.600 0.029 0.000 1.047 60 K CA 2.056 58.353 56.287 0.017 0.000 0.928 60 K CB -0.361 32.145 32.500 0.010 0.000 0.716 60 K HN 0.635 nan 8.250 nan 0.000 0.446 61 D N 0.696 121.111 120.400 0.026 0.000 2.097 61 D HA -0.140 4.499 4.640 -0.000 0.000 0.197 61 D C 1.755 178.081 176.300 0.042 0.000 0.984 61 D CA 1.259 55.279 54.000 0.033 0.000 0.826 61 D CB -0.040 40.773 40.800 0.022 0.000 0.973 61 D HN 0.434 nan 8.370 nan 0.000 0.460 62 E N 1.118 121.336 120.200 0.031 0.000 2.204 62 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 62 E C 2.116 178.743 176.600 0.045 0.000 0.990 62 E CA 0.701 57.117 56.400 0.027 0.000 0.821 62 E CB -0.023 29.683 29.700 0.011 0.000 0.750 62 E HN 0.166 nan 8.360 nan 0.000 0.477 63 A N 1.754 124.605 122.820 0.053 0.000 1.851 63 A HA -0.283 4.037 4.320 -0.000 0.000 0.216 63 A C 2.088 179.751 177.584 0.131 0.000 1.195 63 A CA 1.863 53.943 52.037 0.071 0.000 0.622 63 A CB -0.505 18.520 19.000 0.042 0.000 0.831 63 A HN 0.132 nan 8.150 nan 0.000 0.444 64 E N -0.536 119.745 120.200 0.134 0.000 2.150 64 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 64 E C 2.002 178.742 176.600 0.233 0.000 0.985 64 E CA 1.349 57.883 56.400 0.223 0.000 0.814 64 E CB -0.093 29.703 29.700 0.162 0.000 0.752 64 E HN 0.624 nan 8.360 nan 0.000 0.466 65 K N 0.027 120.510 120.400 0.139 0.000 1.991 65 K HA -0.153 4.167 4.320 -0.000 0.000 0.212 65 K C 1.841 178.520 176.600 0.132 0.000 1.049 65 K CA 1.498 57.849 56.287 0.106 0.000 0.932 65 K CB -0.150 32.383 32.500 0.054 0.000 0.717 65 K HN 0.131 nan 8.250 nan 0.000 0.441 66 L N 0.374 121.671 121.223 0.123 0.000 2.275 66 L HA -0.102 4.238 4.340 -0.000 0.000 0.215 66 L C 2.291 179.351 176.870 0.317 0.000 1.119 66 L CA 0.298 55.215 54.840 0.128 0.000 0.790 66 L CB -0.441 41.596 42.059 -0.037 0.000 0.919 66 L HN 0.189 nan 8.230 nan 0.000 0.443 67 F N 1.313 121.371 119.950 0.180 0.000 2.134 67 F HA -0.218 4.309 4.527 -0.001 0.000 0.299 67 F C 2.375 178.351 175.800 0.294 0.000 1.097 67 F CA 1.437 59.594 58.000 0.262 0.000 1.264 67 F CB -0.612 38.526 39.000 0.230 0.000 1.001 67 F HN 0.176 nan 8.300 nan 0.000 0.479 68 N N 0.568 119.398 118.700 0.217 0.000 2.058 68 N HA -0.219 4.521 4.740 -0.000 0.000 0.191 68 N C 1.764 177.340 175.510 0.110 0.000 1.037 68 N CA 1.858 54.973 53.050 0.109 0.000 0.848 68 N CB -0.274 38.266 38.487 0.088 0.000 1.021 68 N HN 0.513 nan 8.380 nan 0.000 0.422 69 Q N 0.159 120.037 119.800 0.130 0.000 2.197 69 Q HA -0.155 4.185 4.340 -0.000 0.000 0.207 69 Q C 1.201 177.283 176.000 0.135 0.000 0.984 69 Q CA 1.396 57.267 55.803 0.113 0.000 0.869 69 Q CB -0.127 28.674 28.738 0.104 0.000 0.906 69 Q HN 0.539 nan 8.270 nan 0.000 0.426 70 D N 0.630 121.160 120.400 0.217 0.000 2.103 70 D HA -0.097 4.542 4.640 -0.000 0.000 0.199 70 D C 2.135 178.590 176.300 0.257 0.000 0.978 70 D CA 0.972 55.119 54.000 0.245 0.000 0.829 70 D CB -0.361 40.548 40.800 0.183 0.000 0.981 70 D HN 0.092 nan 8.370 nan 0.000 0.464 71 V N 1.644 121.652 119.914 0.157 0.000 2.392 71 V HA -0.248 3.871 4.120 -0.000 0.000 0.249 71 V C 2.190 178.281 176.094 -0.004 0.000 1.059 71 V CA 1.842 64.113 62.300 -0.049 0.000 1.051 71 V CB -0.604 30.883 31.823 -0.560 0.000 0.658 71 V HN 0.052 nan 8.190 nan 0.000 0.455 72 D N 0.634 121.054 120.400 0.033 0.000 2.095 72 D HA -0.191 4.448 4.640 -0.000 0.000 0.192 72 D C 2.205 178.510 176.300 0.009 0.000 0.990 72 D CA 1.894 55.910 54.000 0.028 0.000 0.836 72 D CB -0.386 40.438 40.800 0.040 0.000 0.979 72 D HN 0.316 nan 8.370 nan 0.000 0.447 73 A N 0.423 123.256 122.820 0.020 0.000 1.985 73 A HA -0.227 4.092 4.320 -0.000 0.000 0.223 73 A C 2.334 179.910 177.584 -0.013 0.000 1.189 73 A CA 3.099 55.137 52.037 0.002 0.000 0.658 73 A CB -1.196 17.806 19.000 0.003 0.000 0.820 73 A HN 0.381 nan 8.150 nan 0.000 0.464 74 A N -0.891 121.935 122.820 0.010 0.000 1.897 74 A HA 0.098 4.418 4.320 -0.000 0.000 0.215 74 A C 2.222 179.766 177.584 -0.068 0.000 1.181 74 A CA 1.590 53.625 52.037 -0.003 0.000 0.620 74 A CB -0.881 18.163 19.000 0.074 0.000 0.821 74 A HN 0.467 nan 8.150 nan 0.000 0.443 75 V N 0.063 119.924 119.914 -0.089 0.000 2.233 75 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 75 V C 2.581 178.576 176.094 -0.166 0.000 1.050 75 V CA 2.422 64.612 62.300 -0.182 0.000 1.010 75 V CB -0.924 30.827 31.823 -0.120 0.000 0.637 75 V HN 0.530 nan 8.190 nan 0.000 0.444 76 R N 0.757 121.206 120.500 -0.085 0.000 2.159 76 R HA -0.195 4.145 4.340 -0.000 0.000 0.252 76 R C 2.155 178.416 176.300 -0.064 0.000 1.144 76 R CA 1.985 58.051 56.100 -0.058 0.000 0.961 76 R CB -1.442 28.840 30.300 -0.030 0.000 0.877 76 R HN 0.606 nan 8.270 nan 0.000 0.444 77 G N 0.119 108.879 108.800 -0.067 0.000 2.736 77 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.214 77 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.214 77 G C 1.492 176.347 174.900 -0.074 0.000 1.327 77 G CA 1.077 46.142 45.100 -0.058 0.000 0.818 77 G HN 0.336 nan 8.290 nan 0.000 0.611 78 I N 0.628 121.132 120.570 -0.110 0.000 2.242 78 I HA -0.321 3.848 4.170 -0.000 0.000 0.242 78 I C 2.639 178.692 176.117 -0.107 0.000 0.998 78 I CA 1.396 62.614 61.300 -0.137 0.000 1.283 78 I CB -0.242 37.575 38.000 -0.306 0.000 0.985 78 I HN 0.147 nan 8.210 nan 0.000 0.415 79 L N -0.490 120.650 121.223 -0.137 0.000 2.552 79 L HA -0.074 4.266 4.340 -0.000 0.000 0.227 79 L C 2.429 179.284 176.870 -0.025 0.000 1.146 79 L CA 0.578 55.378 54.840 -0.067 0.000 0.858 79 L CB -0.437 41.577 42.059 -0.075 0.000 0.969 79 L HN 0.242 nan 8.230 nan 0.000 0.451 80 R N -0.772 119.710 120.500 -0.029 0.000 2.175 80 R HA 0.073 4.412 4.340 -0.000 0.000 0.202 80 R C 0.842 177.139 176.300 -0.006 0.000 1.018 80 R CA -0.105 55.986 56.100 -0.014 0.000 1.029 80 R CB 0.063 30.352 30.300 -0.018 0.000 0.959 80 R HN 0.206 nan 8.270 nan 0.000 0.480 81 N N 1.312 120.007 118.700 -0.008 0.000 2.475 81 N HA 0.021 4.761 4.740 -0.000 0.000 0.267 81 N C 0.443 175.960 175.510 0.012 0.000 1.169 81 N CA 0.169 53.220 53.050 0.001 0.000 0.947 81 N CB 1.648 40.134 38.487 -0.001 0.000 1.061 81 N HN 0.095 nan 8.380 nan 0.000 0.466 82 A N 4.211 127.038 122.820 0.012 0.000 2.121 82 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 82 A C 1.374 178.971 177.584 0.021 0.000 1.154 82 A CA 1.207 53.254 52.037 0.017 0.000 0.679 82 A CB 0.003 19.010 19.000 0.012 0.000 0.795 82 A HN 0.829 nan 8.150 nan 0.000 0.458 83 K N -1.091 119.322 120.400 0.022 0.000 2.402 83 K HA 0.415 4.735 4.320 -0.000 0.000 0.203 83 K C 1.140 177.762 176.600 0.037 0.000 1.077 83 K CA -0.154 56.149 56.287 0.027 0.000 1.051 83 K CB 0.208 32.722 32.500 0.022 0.000 0.907 83 K HN 0.317 nan 8.250 nan 0.000 0.554 84 L N 1.457 122.702 121.223 0.037 0.000 2.121 84 L HA 0.066 4.406 4.340 -0.000 0.000 0.200 84 L C 2.497 179.418 176.870 0.086 0.000 1.077 84 L CA 0.829 55.698 54.840 0.049 0.000 0.766 84 L CB -0.341 41.731 42.059 0.022 0.000 0.931 84 L HN 0.119 nan 8.230 nan 0.000 0.452 85 K N 0.320 120.765 120.400 0.075 0.000 2.189 85 K HA -0.216 4.103 4.320 -0.000 0.000 0.207 85 K C -0.687 175.999 176.600 0.142 0.000 1.046 85 K CA 1.764 58.124 56.287 0.121 0.000 0.928 85 K CB -0.686 31.866 32.500 0.086 0.000 0.720 85 K HN 0.198 nan 8.250 nan 0.000 0.458 86 P HA -0.129 nan 4.420 nan 0.000 0.213 86 P C 1.546 178.901 177.300 0.091 0.000 1.170 86 P CA 1.076 64.223 63.100 0.078 0.000 0.893 86 P CB -0.065 31.666 31.700 0.051 0.000 0.784 87 V N -0.795 119.177 119.914 0.097 0.000 2.255 87 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 87 V C 2.481 178.663 176.094 0.147 0.000 1.051 87 V CA 2.019 64.383 62.300 0.108 0.000 1.018 87 V CB -1.645 30.235 31.823 0.094 0.000 0.641 87 V HN -0.019 nan 8.190 nan 0.000 0.445 88 Y N 1.767 122.105 120.300 0.063 0.000 2.029 88 Y HA -0.368 4.182 4.550 -0.000 0.000 0.269 88 Y C 2.418 178.355 175.900 0.062 0.000 1.201 88 Y CA 2.367 60.507 58.100 0.065 0.000 1.115 88 Y CB -0.675 37.815 38.460 0.050 0.000 0.945 88 Y HN 0.338 nan 8.280 nan 0.000 0.497 89 D N -0.952 119.472 120.400 0.040 0.000 2.149 89 D HA -0.190 4.449 4.640 -0.000 0.000 0.198 89 D C 2.501 178.777 176.300 -0.040 0.000 0.990 89 D CA 1.592 55.563 54.000 -0.049 0.000 0.839 89 D CB -0.644 40.177 40.800 0.034 0.000 0.948 89 D HN 0.422 nan 8.370 nan 0.000 0.460 90 S N -0.490 115.223 115.700 0.021 0.000 2.399 90 S HA -0.074 4.396 4.470 -0.000 0.000 0.231 90 S C 1.025 175.662 174.600 0.062 0.000 1.022 90 S CA 0.243 58.471 58.200 0.047 0.000 0.983 90 S CB -0.147 63.098 63.200 0.074 0.000 0.803 90 S HN 0.108 nan 8.310 nan 0.000 0.480 91 L N 2.104 123.348 121.223 0.035 0.000 2.439 91 L HA 0.369 4.708 4.340 -0.000 0.000 0.261 91 L C 0.102 176.939 176.870 -0.055 0.000 1.153 91 L CA -0.699 54.162 54.840 0.036 0.000 0.808 91 L CB 0.561 42.674 42.059 0.089 0.000 1.126 91 L HN 0.413 nan 8.230 nan 0.000 0.460 92 D N 0.249 120.626 120.400 -0.037 0.000 2.340 92 D HA 0.319 4.959 4.640 -0.000 0.000 0.251 92 D C 0.859 177.106 176.300 -0.089 0.000 1.080 92 D CA -0.260 53.702 54.000 -0.063 0.000 0.971 92 D CB 1.363 42.135 40.800 -0.047 0.000 1.137 92 D HN 0.553 nan 8.370 nan 0.000 0.475 93 A N 0.915 123.699 122.820 -0.061 0.000 2.054 93 A HA -0.186 4.134 4.320 -0.000 0.000 0.223 93 A C 1.925 179.501 177.584 -0.013 0.000 1.169 93 A CA 1.799 53.824 52.037 -0.021 0.000 0.655 93 A CB -0.799 18.215 19.000 0.023 0.000 0.812 93 A HN 0.437 nan 8.150 nan 0.000 0.462 94 V N -1.517 118.327 119.914 -0.117 0.000 2.795 94 V HA -0.039 4.080 4.120 -0.000 0.000 0.243 94 V C 2.418 178.255 176.094 -0.430 0.000 1.069 94 V CA 1.489 63.603 62.300 -0.310 0.000 1.089 94 V CB -0.472 31.023 31.823 -0.546 0.000 0.756 94 V HN 0.511 nan 8.190 nan 0.000 0.471 95 R N 0.036 120.332 120.500 -0.340 0.000 2.148 95 R HA -0.050 4.289 4.340 -0.000 0.000 0.227 95 R C 2.414 178.583 176.300 -0.219 0.000 1.103 95 R CA 1.010 56.885 56.100 -0.375 0.000 0.983 95 R CB -0.135 30.023 30.300 -0.235 0.000 0.874 95 R HN 0.507 nan 8.270 nan 0.000 0.451 96 R N -0.087 120.362 120.500 -0.085 0.000 2.092 96 R HA -0.032 4.308 4.340 -0.000 0.000 0.231 96 R C 2.214 178.539 176.300 0.041 0.000 1.119 96 R CA 1.271 57.411 56.100 0.067 0.000 0.970 96 R CB -0.367 29.998 30.300 0.109 0.000 0.864 96 R HN 0.134 nan 8.270 nan 0.000 0.440 97 A N 1.655 124.456 122.820 -0.031 0.000 2.024 97 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 97 A C 2.366 179.869 177.584 -0.134 0.000 1.164 97 A CA 1.606 53.641 52.037 -0.003 0.000 0.643 97 A CB -0.512 18.619 19.000 0.218 0.000 0.806 97 A HN 0.411 nan 8.150 nan 0.000 0.451 98 A N -0.185 122.408 122.820 -0.378 0.000 1.832 98 A HA 0.017 4.337 4.320 -0.000 0.000 0.214 98 A C 2.089 179.530 177.584 -0.239 0.000 1.200 98 A CA 1.617 53.297 52.037 -0.595 0.000 0.610 98 A CB -0.869 17.034 19.000 -1.827 0.000 0.842 98 A HN 0.738 nan 8.150 nan 0.000 0.444 99 L N 0.256 121.498 121.223 0.031 0.000 1.991 99 L HA -0.244 4.096 4.340 -0.000 0.000 0.221 99 L C 2.316 179.260 176.870 0.124 0.000 1.079 99 L CA 2.329 57.374 54.840 0.342 0.000 0.778 99 L CB -0.627 41.670 42.059 0.397 0.000 0.893 99 L HN 0.479 nan 8.230 nan 0.000 0.437 100 I N -0.242 120.376 120.570 0.079 0.000 2.151 100 I HA -0.381 3.789 4.170 -0.000 0.000 0.243 100 I C 2.442 178.580 176.117 0.036 0.000 1.080 100 I CA 1.677 62.994 61.300 0.027 0.000 1.339 100 I CB -0.721 37.273 38.000 -0.010 0.000 1.039 100 I HN 0.526 nan 8.210 nan 0.000 0.409 101 N N 1.344 120.048 118.700 0.007 0.000 2.037 101 N HA -0.250 4.490 4.740 -0.000 0.000 0.196 101 N C 1.909 177.482 175.510 0.105 0.000 1.034 101 N CA 2.072 55.141 53.050 0.032 0.000 0.861 101 N CB -0.235 38.272 38.487 0.032 0.000 1.039 101 N HN 0.278 nan 8.380 nan 0.000 0.427 102 M N -0.118 119.503 119.600 0.036 0.000 2.082 102 M HA -0.175 4.305 4.480 -0.000 0.000 0.258 102 M C 2.229 178.509 176.300 -0.033 0.000 1.071 102 M CA 1.481 56.727 55.300 -0.090 0.000 1.103 102 M CB -0.417 32.022 32.600 -0.268 0.000 1.307 102 M HN -0.049 nan 8.290 nan 0.000 0.409 103 V N -0.321 119.593 119.914 0.001 0.000 2.546 103 V HA -0.275 3.845 4.120 -0.000 0.000 0.254 103 V C 1.988 178.134 176.094 0.086 0.000 1.076 103 V CA 1.727 64.038 62.300 0.019 0.000 1.087 103 V CB -0.834 30.991 31.823 0.005 0.000 0.674 103 V HN 0.421 nan 8.190 nan 0.000 0.470 104 F N -0.194 119.738 119.950 -0.029 0.000 2.615 104 F HA -0.003 4.524 4.527 0.000 0.000 0.297 104 F C 2.228 178.041 175.800 0.022 0.000 1.124 104 F CA 1.340 59.338 58.000 -0.002 0.000 1.451 104 F CB 0.047 39.053 39.000 0.011 0.000 1.103 104 F HN 0.111 nan 8.300 nan 0.000 0.569 105 Q N -0.371 119.562 119.800 0.222 0.000 2.134 105 Q HA -0.012 4.328 4.340 -0.000 0.000 0.195 105 Q C 1.493 177.527 176.000 0.057 0.000 0.958 105 Q CA 1.378 57.280 55.803 0.165 0.000 0.840 105 Q CB 0.210 29.065 28.738 0.195 0.000 0.918 105 Q HN 0.479 nan 8.270 nan 0.000 0.467 106 M N -1.411 118.194 119.600 0.008 0.000 2.304 106 M HA 0.354 4.834 4.480 -0.000 0.000 0.281 106 M C 0.477 176.770 176.300 -0.012 0.000 1.014 106 M CA 0.343 55.647 55.300 0.006 0.000 1.054 106 M CB 1.947 34.551 32.600 0.007 0.000 1.551 106 M HN 0.149 nan 8.290 nan 0.000 0.548 107 G N 1.448 110.232 108.800 -0.027 0.000 2.746 107 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.685 107 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.685 107 G C 0.076 174.966 174.900 -0.016 0.000 1.350 107 G CA 0.007 45.086 45.100 -0.034 0.000 0.837 107 G HN 0.425 nan 8.290 nan 0.000 0.564 108 E N -0.855 119.331 120.200 -0.022 0.000 2.072 108 E HA -0.261 4.089 4.350 -0.000 0.000 0.218 108 E C 2.498 179.098 176.600 -0.000 0.000 1.051 108 E CA 2.824 59.215 56.400 -0.015 0.000 0.880 108 E CB -0.368 29.319 29.700 -0.022 0.000 0.783 108 E HN 0.632 nan 8.360 nan 0.000 0.473 109 T N -0.832 113.719 114.554 -0.004 0.000 2.622 109 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 109 T C 1.621 176.332 174.700 0.018 0.000 1.047 109 T CA 1.670 63.771 62.100 0.003 0.000 1.159 109 T CB -0.739 68.125 68.868 -0.007 0.000 0.863 109 T HN 0.476 nan 8.240 nan 0.000 0.422 110 G N -0.013 108.801 108.800 0.023 0.000 2.479 110 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.220 110 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.220 110 G C 1.638 176.624 174.900 0.142 0.000 1.115 110 G CA 0.844 45.973 45.100 0.049 0.000 0.757 110 G HN 0.459 nan 8.290 nan 0.000 0.560 111 V N 0.661 120.655 119.914 0.133 0.000 2.426 111 V HA 0.157 4.277 4.120 -0.000 0.000 0.242 111 V C 3.167 179.414 176.094 0.255 0.000 1.036 111 V CA 1.640 64.069 62.300 0.214 0.000 1.044 111 V CB -0.223 31.606 31.823 0.009 0.000 0.688 111 V HN 0.405 nan 8.190 nan 0.000 0.462 112 A N 0.263 123.150 122.820 0.111 0.000 2.032 112 A HA -0.159 4.161 4.320 -0.000 0.000 0.221 112 A C 2.174 179.807 177.584 0.081 0.000 1.165 112 A CA 1.824 53.909 52.037 0.080 0.000 0.645 112 A CB -1.117 17.905 19.000 0.037 0.000 0.807 112 A HN 0.629 nan 8.150 nan 0.000 0.453 113 G N -1.995 106.840 108.800 0.060 0.000 2.708 113 G HA2 0.027 3.987 3.960 -0.000 0.000 0.210 113 G HA3 0.027 3.987 3.960 -0.000 0.000 0.210 113 G C 0.361 175.175 174.900 -0.144 0.000 1.141 113 G CA -0.005 45.061 45.100 -0.056 0.000 0.788 113 G HN 0.407 nan 8.290 nan 0.000 0.531 114 F N 2.700 122.630 119.950 -0.033 0.000 2.640 114 F HA 0.159 4.686 4.527 -0.000 0.000 0.354 114 F C 2.186 177.970 175.800 -0.026 0.000 1.213 114 F CA -0.062 57.921 58.000 -0.028 0.000 1.314 114 F CB -0.427 38.539 39.000 -0.057 0.000 1.679 114 F HN 0.058 nan 8.300 nan 0.000 0.622 115 T N -1.678 112.904 114.554 0.047 0.000 2.428 115 T HA -0.333 4.017 4.350 -0.000 0.000 0.248 115 T C 2.009 176.735 174.700 0.043 0.000 1.284 115 T CA 1.732 63.852 62.100 0.033 0.000 1.217 115 T CB -0.330 68.538 68.868 0.000 0.000 0.864 115 T HN 0.367 nan 8.240 nan 0.000 0.402 116 N N 1.695 120.416 118.700 0.036 0.000 2.094 116 N HA -0.113 4.627 4.740 -0.000 0.000 0.191 116 N C 2.341 177.873 175.510 0.036 0.000 1.023 116 N CA 1.651 54.720 53.050 0.031 0.000 0.857 116 N CB -0.672 37.827 38.487 0.019 0.000 1.013 116 N HN 0.489 nan 8.380 nan 0.000 0.426 117 S N 1.941 117.683 115.700 0.071 0.000 2.365 117 S HA -0.125 4.344 4.470 -0.000 0.000 0.221 117 S C 2.260 176.854 174.600 -0.010 0.000 1.037 117 S CA 1.088 59.312 58.200 0.040 0.000 1.060 117 S CB -0.681 62.565 63.200 0.077 0.000 0.974 117 S HN 0.255 nan 8.310 nan 0.000 0.427 118 L N 1.154 122.379 121.223 0.004 0.000 2.151 118 L HA -0.224 4.116 4.340 -0.000 0.000 0.215 118 L C 2.571 179.437 176.870 -0.008 0.000 1.084 118 L CA 1.537 56.368 54.840 -0.015 0.000 0.764 118 L CB -0.573 41.496 42.059 0.017 0.000 0.891 118 L HN 0.235 nan 8.230 nan 0.000 0.435 119 R N 0.224 120.721 120.500 -0.005 0.000 2.078 119 R HA -0.164 4.176 4.340 -0.000 0.000 0.224 119 R C 2.365 178.643 176.300 -0.037 0.000 1.149 119 R CA 1.696 57.787 56.100 -0.015 0.000 0.916 119 R CB -0.355 29.938 30.300 -0.013 0.000 0.821 119 R HN 0.091 nan 8.270 nan 0.000 0.434 120 M N 0.445 120.021 119.600 -0.040 0.000 2.327 120 M HA -0.196 4.283 4.480 -0.000 0.000 0.258 120 M C 1.531 177.777 176.300 -0.090 0.000 1.079 120 M CA 1.436 56.698 55.300 -0.063 0.000 1.056 120 M CB -0.019 32.566 32.600 -0.025 0.000 1.387 120 M HN 0.344 nan 8.290 nan 0.000 0.423 121 L N -1.465 119.737 121.223 -0.035 0.000 2.693 121 L HA 0.149 4.489 4.340 -0.000 0.000 0.235 121 L C 1.734 178.656 176.870 0.087 0.000 1.127 121 L CA 0.434 55.325 54.840 0.086 0.000 0.914 121 L CB -0.117 41.964 42.059 0.037 0.000 1.193 121 L HN 0.468 nan 8.230 nan 0.000 0.502 122 Q N -1.382 118.408 119.800 -0.017 0.000 2.396 122 Q HA -0.060 4.280 4.340 -0.000 0.000 0.220 122 Q C 1.774 177.731 176.000 -0.072 0.000 0.900 122 Q CA 0.414 56.218 55.803 0.002 0.000 0.925 122 Q CB 0.128 28.871 28.738 0.008 0.000 1.065 122 Q HN 0.448 nan 8.270 nan 0.000 0.535 123 Q N 1.045 120.767 119.800 -0.131 0.000 2.436 123 Q HA 0.017 4.357 4.340 -0.000 0.000 0.209 123 Q C -0.342 175.469 176.000 -0.316 0.000 0.965 123 Q CA 0.911 56.612 55.803 -0.171 0.000 0.910 123 Q CB 0.307 28.956 28.738 -0.148 0.000 0.980 123 Q HN 0.291 nan 8.270 nan 0.000 0.491 124 K N -0.504 119.590 120.400 -0.510 0.000 3.299 124 K HA -0.178 4.142 4.320 -0.000 0.000 0.284 124 K C -0.916 174.825 176.600 -1.431 0.000 1.235 124 K CA 0.497 56.107 56.287 -1.127 0.000 0.833 124 K CB -1.318 30.818 32.500 -0.607 0.000 1.330 124 K HN 0.197 nan 8.250 nan 0.000 0.510 125 R N 0.292 120.256 120.500 -0.892 0.000 3.956 125 R HA 0.121 4.461 4.340 -0.000 0.000 0.237 125 R C 0.812 176.981 176.300 -0.218 0.000 1.552 125 R CA -0.385 55.407 56.100 -0.513 0.000 1.529 125 R CB -0.296 29.845 30.300 -0.265 0.000 1.376 125 R HN 0.273 nan 8.270 nan 0.000 0.733 126 W N 0.912 122.209 121.300 -0.005 0.000 2.290 126 W HA -0.307 4.353 4.660 -0.001 0.000 0.328 126 W C 1.431 177.950 176.519 0.001 0.000 1.272 126 W CA 0.654 58.002 57.345 0.005 0.000 1.262 126 W CB -0.210 29.261 29.460 0.018 0.000 1.151 126 W HN 0.380 nan 8.180 nan 0.000 0.473 127 D N 0.199 120.721 120.400 0.202 0.000 2.144 127 D HA -0.155 4.485 4.640 -0.000 0.000 0.199 127 D C 1.765 178.112 176.300 0.079 0.000 0.984 127 D CA 1.783 55.857 54.000 0.122 0.000 0.834 127 D CB -0.284 40.565 40.800 0.082 0.000 0.955 127 D HN 0.433 nan 8.370 nan 0.000 0.465 128 E N 1.254 121.486 120.200 0.054 0.000 2.028 128 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 128 E C 2.241 178.870 176.600 0.048 0.000 0.984 128 E CA 0.845 57.265 56.400 0.033 0.000 0.800 128 E CB -0.115 29.587 29.700 0.004 0.000 0.758 128 E HN 0.130 nan 8.360 nan 0.000 0.448 129 A N 1.934 124.792 122.820 0.063 0.000 1.859 129 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 129 A C 2.486 180.113 177.584 0.071 0.000 1.209 129 A CA 2.320 54.399 52.037 0.069 0.000 0.639 129 A CB -1.289 17.774 19.000 0.105 0.000 0.835 129 A HN 0.321 nan 8.150 nan 0.000 0.450 130 A N -1.311 121.570 122.820 0.102 0.000 2.204 130 A HA 0.024 4.344 4.320 -0.000 0.000 0.220 130 A C 2.078 179.673 177.584 0.018 0.000 1.165 130 A CA 1.981 54.060 52.037 0.071 0.000 0.671 130 A CB -0.704 18.345 19.000 0.082 0.000 0.792 130 A HN 0.445 nan 8.150 nan 0.000 0.473 131 V N -0.103 119.830 119.914 0.031 0.000 2.326 131 V HA -0.148 3.972 4.120 -0.000 0.000 0.238 131 V C 2.380 178.496 176.094 0.036 0.000 1.038 131 V CA 1.417 63.728 62.300 0.017 0.000 1.032 131 V CB -0.811 31.029 31.823 0.028 0.000 0.675 131 V HN 0.663 nan 8.190 nan 0.000 0.467 132 N N 0.445 119.181 118.700 0.060 0.000 2.133 132 N HA -0.213 4.527 4.740 -0.000 0.000 0.193 132 N C 1.807 177.408 175.510 0.152 0.000 1.012 132 N CA 1.745 54.850 53.050 0.091 0.000 0.871 132 N CB -0.204 38.332 38.487 0.081 0.000 1.011 132 N HN 0.401 nan 8.380 nan 0.000 0.435 133 L N 0.366 121.682 121.223 0.155 0.000 2.141 133 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 133 L C 2.155 179.136 176.870 0.184 0.000 1.094 133 L CA 0.981 55.976 54.840 0.258 0.000 0.763 133 L CB -0.302 41.870 42.059 0.188 0.000 0.908 133 L HN 0.130 nan 8.230 nan 0.000 0.437 134 A N -0.924 121.872 122.820 -0.041 0.000 2.235 134 A HA -0.037 4.282 4.320 -0.000 0.000 0.208 134 A C 1.180 178.872 177.584 0.180 0.000 1.172 134 A CA 0.432 52.293 52.037 -0.292 0.000 0.786 134 A CB -0.207 18.525 19.000 -0.445 0.000 0.804 134 A HN 0.187 nan 8.150 nan 0.000 0.479 135 K N 1.653 122.168 120.400 0.191 0.000 2.598 135 K HA 0.267 4.587 4.320 -0.000 0.000 0.226 135 K C -0.815 175.929 176.600 0.238 0.000 1.156 135 K CA 0.011 56.419 56.287 0.201 0.000 1.122 135 K CB 0.215 32.795 32.500 0.134 0.000 1.739 135 K HN 0.505 nan 8.250 nan 0.000 0.472 136 S N -1.274 114.612 115.700 0.309 0.000 2.579 136 S HA 0.344 4.814 4.470 -0.000 0.000 0.272 136 S C 0.544 175.313 174.600 0.282 0.000 1.141 136 S CA -1.100 57.303 58.200 0.338 0.000 0.843 136 S CB 2.165 65.740 63.200 0.626 0.000 1.122 136 S HN 0.361 nan 8.310 nan 0.000 0.468 137 R N -0.415 120.230 120.500 0.242 0.000 2.081 137 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 137 R C 1.896 178.357 176.300 0.269 0.000 1.131 137 R CA 1.958 58.172 56.100 0.190 0.000 0.960 137 R CB -0.424 29.963 30.300 0.146 0.000 0.856 137 R HN 0.812 nan 8.270 nan 0.000 0.436 138 W N 0.836 122.256 121.300 0.199 0.000 2.301 138 W HA -0.330 4.330 4.660 0.000 0.000 0.325 138 W C 1.903 178.564 176.519 0.236 0.000 1.250 138 W CA 1.847 59.332 57.345 0.233 0.000 1.261 138 W CB -1.265 28.407 29.460 0.353 0.000 1.157 138 W HN 0.192 nan 8.180 nan 0.000 0.473 139 Y N 1.989 122.156 120.300 -0.220 0.000 2.256 139 Y HA -0.245 4.305 4.550 -0.001 0.000 0.288 139 Y C 2.016 177.781 175.900 -0.225 0.000 1.155 139 Y CA 2.400 60.222 58.100 -0.463 0.000 1.203 139 Y CB -1.154 37.150 38.460 -0.260 0.000 0.980 139 Y HN 0.151 nan 8.280 nan 0.000 0.530 140 N N -0.689 117.963 118.700 -0.080 0.000 2.135 140 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 140 N C 1.743 177.196 175.510 -0.095 0.000 1.027 140 N CA 1.323 54.290 53.050 -0.139 0.000 0.849 140 N CB -0.169 38.286 38.487 -0.054 0.000 1.002 140 N HN 0.210 nan 8.380 nan 0.000 0.425 141 Q N 0.059 119.858 119.800 -0.001 0.000 1.967 141 Q HA -0.017 4.323 4.340 -0.000 0.000 0.202 141 Q C 0.568 176.560 176.000 -0.014 0.000 0.985 141 Q CA 1.393 57.207 55.803 0.018 0.000 0.839 141 Q CB -0.925 27.862 28.738 0.081 0.000 0.906 141 Q HN 0.467 nan 8.270 nan 0.000 0.423 142 T N -1.485 113.061 114.554 -0.013 0.000 3.053 142 T HA 0.409 4.758 4.350 -0.000 0.000 0.363 142 T C -2.424 172.201 174.700 -0.125 0.000 1.239 142 T CA -1.803 60.280 62.100 -0.028 0.000 1.071 142 T CB 1.658 70.567 68.868 0.068 0.000 1.089 142 T HN -0.024 nan 8.240 nan 0.000 0.527 143 P HA 0.080 nan 4.420 nan 0.000 0.235 143 P C 1.085 178.367 177.300 -0.030 0.000 1.177 143 P CA 0.391 63.415 63.100 -0.127 0.000 0.785 143 P CB 0.291 31.797 31.700 -0.324 0.000 0.885 144 N N 0.147 118.822 118.700 -0.041 0.000 2.135 144 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 144 N C 1.904 177.402 175.510 -0.019 0.000 1.027 144 N CA 0.867 53.906 53.050 -0.019 0.000 0.849 144 N CB -0.698 37.781 38.487 -0.013 0.000 1.002 144 N HN 0.090 nan 8.380 nan 0.000 0.425 145 R N 1.089 121.594 120.500 0.009 0.000 2.081 145 R HA -0.001 4.339 4.340 -0.000 0.000 0.235 145 R C 1.853 178.170 176.300 0.028 0.000 1.131 145 R CA 1.323 57.462 56.100 0.064 0.000 0.960 145 R CB -0.258 30.132 30.300 0.150 0.000 0.856 145 R HN 0.167 nan 8.270 nan 0.000 0.436 146 A N 1.001 123.734 122.820 -0.145 0.000 2.076 146 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 146 A C 1.927 179.353 177.584 -0.264 0.000 1.160 146 A CA 1.538 53.292 52.037 -0.472 0.000 0.653 146 A CB -0.211 18.054 19.000 -1.226 0.000 0.801 146 A HN 0.343 nan 8.150 nan 0.000 0.455 147 K N -0.678 119.645 120.400 -0.129 0.000 1.991 147 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 147 K C 2.245 178.771 176.600 -0.125 0.000 1.045 147 K CA 1.400 57.617 56.287 -0.117 0.000 0.937 147 K CB -0.213 32.257 32.500 -0.051 0.000 0.720 147 K HN 0.322 nan 8.250 nan 0.000 0.438 148 R N 0.545 120.954 120.500 -0.152 0.000 2.133 148 R HA -0.189 4.151 4.340 -0.000 0.000 0.245 148 R C 2.250 178.434 176.300 -0.193 0.000 1.137 148 R CA 1.861 57.787 56.100 -0.290 0.000 0.947 148 R CB -0.870 29.136 30.300 -0.490 0.000 0.865 148 R HN 0.023 nan 8.270 nan 0.000 0.437 149 V N 0.678 120.578 119.914 -0.024 0.000 2.407 149 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 149 V C 2.165 178.287 176.094 0.047 0.000 1.055 149 V CA 1.741 64.075 62.300 0.057 0.000 1.049 149 V CB -0.393 31.581 31.823 0.252 0.000 0.662 149 V HN 0.313 nan 8.190 nan 0.000 0.455 150 I N -0.018 120.590 120.570 0.062 0.000 2.315 150 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 150 I C 2.461 178.580 176.117 0.004 0.000 1.117 150 I CA 1.624 62.971 61.300 0.078 0.000 1.404 150 I CB -0.389 37.577 38.000 -0.056 0.000 1.071 150 I HN 0.339 nan 8.210 nan 0.000 0.419 151 T N -0.216 114.296 114.554 -0.070 0.000 2.821 151 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 151 T C 1.865 176.489 174.700 -0.127 0.000 1.046 151 T CA 1.784 63.829 62.100 -0.092 0.000 1.139 151 T CB -0.339 68.457 68.868 -0.120 0.000 0.871 151 T HN 0.344 nan 8.240 nan 0.000 0.454 152 T N 1.941 116.395 114.554 -0.168 0.000 2.622 152 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 152 T C 1.531 176.014 174.700 -0.360 0.000 1.047 152 T CA 1.212 63.138 62.100 -0.290 0.000 1.159 152 T CB -0.618 68.076 68.868 -0.290 0.000 0.863 152 T HN 0.257 nan 8.240 nan 0.000 0.422 153 F N 1.365 121.178 119.950 -0.227 0.000 2.307 153 F HA -0.015 4.511 4.527 -0.000 0.000 0.301 153 F C 2.417 177.976 175.800 -0.402 0.000 1.076 153 F CA 0.707 58.516 58.000 -0.318 0.000 1.383 153 F CB -0.392 38.514 39.000 -0.157 0.000 1.055 153 F HN 0.051 nan 8.300 nan 0.000 0.526 154 R N 0.010 120.459 120.500 -0.084 0.000 2.051 154 R HA -0.111 4.229 4.340 -0.000 0.000 0.225 154 R C 2.423 178.618 176.300 -0.175 0.000 1.155 154 R CA 2.015 58.073 56.100 -0.069 0.000 0.945 154 R CB -0.667 29.639 30.300 0.011 0.000 0.840 154 R HN 0.306 nan 8.270 nan 0.000 0.432 155 T N -3.438 111.014 114.554 -0.170 0.000 2.978 155 T HA 0.168 4.518 4.350 -0.000 0.000 0.262 155 T C 1.390 175.947 174.700 -0.238 0.000 1.063 155 T CA 0.939 62.946 62.100 -0.156 0.000 1.140 155 T CB 0.263 69.062 68.868 -0.114 0.000 0.886 155 T HN 0.545 nan 8.240 nan 0.000 0.470 156 G N 0.793 109.389 108.800 -0.340 0.000 2.163 156 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.213 156 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.213 156 G C 0.346 175.017 174.900 -0.382 0.000 0.991 156 G CA 0.752 45.623 45.100 -0.382 0.000 0.653 156 G HN 1.169 nan 8.290 nan 0.000 0.518 157 T N -4.125 110.204 114.554 -0.375 0.000 2.551 157 T HA 0.614 4.963 4.350 -0.000 0.000 0.249 157 T C 0.176 174.537 174.700 -0.565 0.000 0.851 157 T CA 0.119 61.973 62.100 -0.409 0.000 1.149 157 T CB 0.939 69.725 68.868 -0.137 0.000 1.456 157 T HN 0.465 nan 8.240 nan 0.000 0.514 158 W N 0.546 121.866 121.300 0.033 0.000 2.818 158 W HA 0.399 5.059 4.660 -0.001 0.000 0.403 158 W C 0.848 177.432 176.519 0.108 0.000 0.991 158 W CA -0.556 56.868 57.345 0.133 0.000 1.925 158 W CB 0.024 29.549 29.460 0.109 0.000 1.166 158 W HN 0.573 nan 8.180 nan 0.000 0.605 159 D N 1.369 121.863 120.400 0.157 0.000 2.133 159 D HA -0.237 4.403 4.640 -0.000 0.000 0.192 159 D C 2.248 178.576 176.300 0.047 0.000 1.001 159 D CA 2.125 56.176 54.000 0.085 0.000 0.844 159 D CB -0.585 40.229 40.800 0.023 0.000 0.944 159 D HN 0.182 nan 8.370 nan 0.000 0.447 160 A N -0.312 122.490 122.820 -0.029 0.000 2.024 160 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 160 A C 1.634 179.057 177.584 -0.269 0.000 1.164 160 A CA 1.104 53.025 52.037 -0.193 0.000 0.643 160 A CB -0.786 18.012 19.000 -0.337 0.000 0.806 160 A HN 0.308 nan 8.150 nan 0.000 0.451 161 Y N -0.121 120.251 120.300 0.119 0.000 2.482 161 Y HA 0.185 4.734 4.550 -0.000 0.000 0.270 161 Y C 0.929 176.874 175.900 0.074 0.000 1.152 161 Y CA 0.106 58.277 58.100 0.119 0.000 1.292 161 Y CB -0.160 38.418 38.460 0.197 0.000 1.070 161 Y HN 0.429 nan 8.280 nan 0.000 0.528 162 K N 0.000 120.507 120.400 0.179 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 162 K CA 0.000 56.349 56.287 0.103 0.000 0.838 162 K CB 0.000 32.531 32.500 0.051 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543